N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide

C15H13N3O6 — CID 5120392

IUPACN-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
SMILESCc1cc(O)cc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6/c1-8-5-11(19)6-9(2)14(8)16-15(20)12-4-3-10(17(21)22)7-13(12)18(23)24/h3-7,19H,1-2H3,(H,16,20)
InChIKeyNRIWPPBQLNMQDW-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.08
Rot. Bonds4

About N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide

N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide (PubChem CID 5120392) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
PubChem CID5120392
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC NameN-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
SMILESCc1cc(O)cc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6/c1-8-5-11(19)6-9(2)14(8)16-15(20)12-4-3-10(17(21)22)7-13(12)18(23)24/h3-7,19H,1-2H3,(H,16,20)
InChIKeyNRIWPPBQLNMQDW-UHFFFAOYSA-N
XLogP3.08
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide (CID 5120392) is N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide is Cc1cc(O)cc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide?
The InChIKey is NRIWPPBQLNMQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-8-5-11(19)6-9(2)14(8)16-15(20)12-4-3-10(17(21)22)7-13(12)18(23)24/h3-7,19H,1-2H3,(H,16,20).
What are the key properties of N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide?
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide has a molecular weight of 331.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 5120392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).